2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid

C14H17FO2S — CID 69114788

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CSc1ccc(F)cc1
InChIInChI=1S/C14H17FO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h5-8,10,13H,1-4,9H2,(H,16,17)
InChIKeyJZADHJPAPFPHAM-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.81
Rot. Bonds4

About 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid

2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid (PubChem CID 69114788) has the molecular formula C14H17FO2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid
PubChem CID69114788
Molecular FormulaC14H17FO2S
Molecular Weight268.35 g/mol
Exact Mass268.09
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1CSc1ccc(F)cc1
InChIInChI=1S/C14H17FO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h5-8,10,13H,1-4,9H2,(H,16,17)
InChIKeyJZADHJPAPFPHAM-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Sulindac Sulfide
CID 5352624
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
5-fluoro-2-methyl-1-[[4-(methylthio)phenyl]methylene]-1H-indene-3-acetic acid
CID 91605
6-(4-Benzylphenyl)sulfanylhexanoic acid
CID 15667433
6-[4-(3-Phenylpropyl)phenyl]sulfanylhexanoic acid
CID 15667434
{5-Fluoro-2-[(4-isopropylphenyl)sulfanyl]phenyl}acetic acid
CID 826460
Dibenzo(b,e)thiepin-11-acetic acid, 6,11-dihydro-
CID 210783
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
11-(Phenylthio)undecanoic acid
CID 4109674
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959
5-Fluoro-2-methyl-1-(p-methylthiobenzylidene)-3-indenyl acetic acid
CID 6034911

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid (CID 69114788) is 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1CSc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JZADHJPAPFPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2S/c15-11-5-7-12(8-6-11)18-9-10-3-1-2-4-13(10)14(16)17/h5-8,10,13H,1-4,9H2,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid?
2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid has a molecular weight of 268.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69114788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).